#------------------------------------------------------------------------------ #$Date: 2012-02-28 17:44:07 +0200 (Tue, 28 Feb 2012) $ #$Revision: 35913 $ #$URL: file:///home/coder/svn-repositories/cod/cif/9/00/13/9001394.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided the American Mineralogist Crystal Structure Database, # http://rruff.geo.arizona.edu/AMS/amcsd.php # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_9001394 loop_ _publ_author_name 'Armbruster, T.' 'Gunter, M. E.' _publ_section_title ; Stepwise dehydration of heulandite-clinoptilolite from Succor Creek, Oregon, U.S.A.: A single-crystal X-ray study at 100K sample name: dehyd3 ; _journal_name_full 'American Mineralogist' _journal_page_first 1872 _journal_page_last 1883 _journal_volume 76 _journal_year 1991 _chemical_formula_sum 'Al4.08 Ca0.66 H7.96 K0.36 Na1.56 O43.96 Si13.92' _chemical_name_mineral Clinoptilolite-Na _space_group_IT_number 12 _symmetry_space_group_name_Hall '-C 2y' _symmetry_space_group_name_H-M 'C 1 2/m 1' _cell_angle_alpha 90 _cell_angle_beta 116.97 _cell_angle_gamma 90 _cell_length_a 17.576 _cell_length_b 17.580 _cell_length_c 7.403 _cell_volume 2038.653 _exptl_crystal_density_diffrn 2.099 _[local]_cod_chemical_formula_sum_orig 'Na1.56 Ca.66 K.36 (Al4.08 Si13.92) O43.96 H7.96' _cod_database_code 9001394 _amcsd_database_code AMCSD#0001431 loop_ _symmetry_equiv_pos_as_xyz x,y,z 1/2+x,1/2+y,z x,-y,z 1/2+x,1/2-y,z -x,y,-z 1/2-x,1/2+y,-z -x,-y,-z 1/2-x,1/2-y,-z loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_U_iso_or_equiv Na1* 0.19140 0.00000 0.75170 0.66000 0.04813 Na1* 0.25400 0.00000 0.84300 0.12000 0.05003 Ca2 0.46970 0.00000 0.75770 0.33000 0.04053 K3 0.74470 0.00000 0.05900 0.18000 0.04167 Al1 0.18050 0.16570 0.09450 0.21000 0.01520 Si1 0.18050 0.16570 0.09450 0.79000 0.01520 Al2 0.29600 0.09030 0.50900 0.39000 0.01621 Si2 0.29600 0.09030 0.50900 0.61000 0.01621 Al3 0.28730 0.31210 0.27500 0.18000 0.01583 Si3 0.28730 0.31210 0.27500 0.82000 0.01583 Al4 0.06380 0.29170 0.40880 0.16000 0.01646 Si4 0.06380 0.29170 0.40880 0.84000 0.01646 Al5 0.00000 0.20450 0.00000 0.16000 0.01520 Si5 0.00000 0.20450 0.00000 0.84000 0.01520 O1 0.31600 0.00000 0.55580 1.00000 0.04686 O2 0.24060 0.11670 0.62790 1.00000 0.04635 O3 0.18530 0.14590 -0.11560 1.00000 0.03204 O4 0.24480 0.10720 0.26300 1.00000 0.02862 O5 0.00000 0.31660 0.50000 1.00000 0.05699 O6 0.08340 0.15060 0.06260 1.00000 0.02330 O7 0.36670 0.26840 0.44940 1.00000 0.04977 O8 0.00870 0.25800 0.18490 1.00000 0.03686 O9 0.20730 0.25380 0.15800 1.00000 0.02292 O10 0.10810 0.37010 0.38800 1.00000 0.03584 O-H11 0.20400 0.50000 -0.03300 0.72000 0.10765 O-H12 0.07890 0.00000 0.86800 0.47000 0.07346 O-H13 0.08000 0.41470 0.95300 0.62000 0.25584 O-H13' 0.02800 0.50000 0.93000 0.38000 0.24950 O-H14 0.00000 0.50000 0.50000 1.00000 0.15451 O-H15 0.05000 0.04000 0.56000 0.03000 0.05003 O-H16 0.09700 0.00000 0.33700 0.15000 0.07092 O-H16' 0.41800 0.53600 0.58000 0.17000 0.17478 O-H18 0.10800 0.00000 0.11900 0.12000 0.05003